From 45bdb1354b23dc8e5591689caaa1b2881837ed27 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 17 Mar 2019 12:33:09 +0100 Subject: [PATCH] GW fixed --- input/basis | 29 +++++++++-------------------- input/methods | 4 ++-- input/molecule | 4 ++-- input/weight | 29 +++++++++-------------------- src/MCQC/MCQC.f90 | 5 ++++- 5 files changed, 26 insertions(+), 45 deletions(-) diff --git a/input/basis b/input/basis index c12e4d6..b9ca7b5 100644 --- a/input/basis +++ b/input/basis @@ -1,20 +1,9 @@ -1 5 -S 6 1.00 - 1264.5857000 0.0019448 - 189.9368100 0.0148351 - 43.1590890 0.0720906 - 12.0986630 0.2371542 - 3.8063232 0.4691987 - 1.2728903 0.3565202 -S 3 1.00 - 3.1964631 -0.1126487 - 0.7478133 -0.2295064 - 0.2199663 1.1869167 -S 1 1.00 - 0.0823099 1.0000000 -P 3 1.00 - 3.1964631 0.0559802 - 0.7478133 0.2615506 - 0.2199663 0.7939723 -P 1 1.00 - 0.0823099 1.0000000 +1 3 +S 3 1.00 + 38.3600000 0.0238090 + 5.7700000 0.1548910 + 1.2400000 0.4699870 +S 1 1.00 + 0.2976000 1.0000000 +P 1 1.00 + 1.2750000 1.0000000 diff --git a/input/methods b/input/methods index a3433d1..722184a 100644 --- a/input/methods +++ b/input/methods @@ -1,7 +1,7 @@ # HF MOM T F # MP2 MP3 MP2-F12 - T T F + F F F # CCD CCSD CCSD(T) F F F # CIS TDHF ADC @@ -9,6 +9,6 @@ # GF2 GF3 F F # G0W0 evGW qsGW - F F F + T F F # MCMP2 F diff --git a/input/molecule b/input/molecule index 67ee9ac..7d017f4 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,4 @@ # nAt nEl nCore nRyd - 1 4 0 0 + 1 2 0 0 # Znuc x y z - Be 0.0 0.0 0.0 + He 0.0 0.0 0.0 diff --git a/input/weight b/input/weight index c12e4d6..b9ca7b5 100644 --- a/input/weight +++ b/input/weight @@ -1,20 +1,9 @@ -1 5 -S 6 1.00 - 1264.5857000 0.0019448 - 189.9368100 0.0148351 - 43.1590890 0.0720906 - 12.0986630 0.2371542 - 3.8063232 0.4691987 - 1.2728903 0.3565202 -S 3 1.00 - 3.1964631 -0.1126487 - 0.7478133 -0.2295064 - 0.2199663 1.1869167 -S 1 1.00 - 0.0823099 1.0000000 -P 3 1.00 - 3.1964631 0.0559802 - 0.7478133 0.2615506 - 0.2199663 0.7939723 -P 1 1.00 - 0.0823099 1.0000000 +1 3 +S 3 1.00 + 38.3600000 0.0238090 + 5.7700000 0.1548910 + 1.2400000 0.4699870 +S 1 1.00 + 0.2976000 1.0000000 +P 1 1.00 + 1.2750000 1.0000000 diff --git a/src/MCQC/MCQC.f90 b/src/MCQC/MCQC.f90 index 35f2538..aa18d85 100644 --- a/src/MCQC/MCQC.f90 +++ b/src/MCQC/MCQC.f90 @@ -116,6 +116,8 @@ program MCQC ! nR = number of Rydberg orbitals ! nBas = number of basis functions (see below) ! = nO + nV +! nS = number of single excitation +! = nO*nV call read_molecule(nNuc,nEl,nO,nC,nR) allocate(ZNuc(nNuc),rNuc(nNuc,3)) @@ -132,6 +134,7 @@ program MCQC !------------------------------------------------------------------------ call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell) + nS = nO*nV !------------------------------------------------------------------------ ! Read auxiliary basis set information @@ -382,7 +385,7 @@ program MCQC eG0W0(:) = eHF(:) if(doG0W0) then - + call cpu_time(start_G0W0) call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, & nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,PHF,ERI_AO_basis,ERI_MO_basis,cHF,eHF,eG0W0)